First principles study of the electronic structure and photovoltaic properties of β-CuGaO2 with MBJ + Uapproach

• 作者: Guoping Luo Guoxia Lai Ruifeng Wu Weiwei Zhang Xiangfu Xu Xingyuan Chen Yingmei Bian
• 来源期刊: 半导体学报（英文版）
• 年，卷（期）: 2020,（10）
• 所属期刊栏目: ARTICLES
• 页码范围: 21-24
• 页数: 4页
• 语种: 英文
• DOI: 10.1088/1674-4926/41/10/102102

摘要

Based on the density functional theory,the energy band and electronic structure of β-CuGaO2 are calculated by the modified Becke-Johnson plus an on-site Coulomb U (MBJ + U) approach in this paper.The calculated results show that the band gap value of β-CuGaO2 obtained by the MBJ + U approach is close to the experimental value.The calculated results of electronic structure indicate that the main properties of the material are determined by the bond between Cu-3d and O-2p energy levels near the valence band of β-CuGaO2,while a weak anti-bond combination is formed mainly by the O-2p energy level and Ga-4s energy level near the bottom of the conduction band of β-CuGaO2.The β-CuGaO2 thin film is predicted to hold excellent photovoltaic performance by analysis of the spectroscopic limited maximum efficiency (SLME) method.At the same time,the calculated maximum photoelectric conversion efficiency of the ideal CuGaO2 solar cell is 32.4％.Relevant conclusions can expand β-CuGaO2 photovoltaic applications.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	Guoping Luo		1	0	0.0	0.0
2	Yingmei Bian		1	0	0.0	0.0
3	Ruifeng Wu		1	0	0.0	0.0
4	Guoxia Lai		1	0	0.0	0.0
5	Xiangfu Xu		1	0	0.0	0.0
6	Weiwei Zhang		1	0	0.0	0.0
7	Xingyuan Chen		1	0	0.0	0.0